# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 11:26:10 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: 4-[2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CCC(C)(C)c2cc(ccc12)C3(OCCO3)c4ccc(cc4)C([O-])=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 BM6  BM6  4-[2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoate  ligand  55  28  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BM6
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 BM6  O1    O  O      0  -0.594   5.3763   2.5315   1.3014
 BM6  O2    O  OC    -1  -0.594   5.7836   2.2451  -0.8705
 BM6  O3    O  O      0  -0.489   1.0139  -2.8278  -1.1097
 BM6  O4    O  O      0  -0.487   0.6709  -2.6074   1.0683
 BM6  C1    C  C      0   0.395   5.1651   2.0162   0.1867
 BM6  C2    C  CR6    0  -0.107   4.0323   1.0007   0.1085
 BM6  C3    C  CR16   0  -0.275   3.3023   0.6531   1.2421
 BM6  C4    C  CR16   0  -0.278   2.2736  -0.2748   1.1752
 BM6  C5    C  CR6    0   0.048   1.9458  -0.8809  -0.0335
 BM6  C6    C  CR16   0  -0.279   2.6667  -0.5344  -1.1717
 BM6  C7    C  CR16   0  -0.275   3.6975   0.3912  -1.0975
 BM6  C8    C  CR5    0   0.430   0.7861  -1.8702  -0.1155
 BM6  C9    C  CR6    0   0.079  -0.5015  -1.1341  -0.3931
 BM6  C10   C  CR16   0  -0.316  -0.9324  -0.9157  -1.6967
 BM6  C11   C  CR16   0  -0.290  -2.0967  -0.2050  -1.9171
 BM6  C12   C  CR6    0   0.124  -2.8678   0.3180  -0.8753
 BM6  C13   C  CR6    0   0.155  -2.4133   0.1331   0.4374
 BM6  C14   C  CR16   0  -0.365  -1.2443  -0.6027   0.6475
 BM6  C15   C  CT     0  -0.167  -3.1479   0.6834   1.6541
 BM6  C16   C  CH2    0  -0.422  -4.1554   1.7519   1.2205
 BM6  C17   C  CH2    0  -0.424  -4.9864   1.3116   0.0328
 BM6  C18   C  CT     0  -0.169  -4.1382   1.0874  -1.2228
 BM6  C19   C  CH2    0  -0.228   1.8643  -3.8049  -0.5322
 BM6  C20   C  CH2    0  -0.233   1.6413  -3.6376   0.9828
 BM6  C21   C  CH3    0  -0.651  -2.1736   1.3385   2.6407
 BM6  C22   C  CH3    0  -0.634  -3.8746  -0.4657   2.3665
 BM6  C23   C  CH3    0  -0.647  -4.9921   0.3062  -2.2283
 BM6  C24   C  CH3    0  -0.636  -3.7503   2.4367  -1.8442
 BM6  H3    H  HCR6   0   0.241   3.5447   1.1110   2.1919
 BM6  H4    H  HCR6   0   0.245   1.7312  -0.5295   2.0771
 BM6  H6    H  HCR6   0   0.246   2.4306  -0.9901  -2.1252
 BM6  H7    H  HCR6   0   0.241   4.2529   0.6417  -1.9918
 BM6  H10   H  HCR6   0   0.246  -0.3754  -1.2965  -2.5424
 BM6  H11   H  HCR6   0   0.243  -2.4114  -0.0536  -2.9417
 BM6  H14   H  HCR6   0   0.236  -0.9070  -0.7606   1.6637
 BM6  H161  H  HCH2   0   0.227  -3.6188   2.6741   0.9762
 BM6  H162  H  HCH2   0   0.231  -4.8006   1.9933   2.0700
 BM6  H171  H  HCH2   0   0.232  -5.7595   2.0537  -0.1847
 BM6  H172  H  HCH2   0   0.226  -5.5159   0.3860   0.2793
 BM6  H191  H  HCH2   0   0.232   2.9103  -3.6335  -0.8010
 BM6  H192  H  HCH2   0   0.254   1.5654  -4.7849  -0.9042
 BM6  H201  H  HCH2   0   0.233   2.5669  -3.3559   1.4923
 BM6  H202  H  HCH2   0   0.256   1.2395  -4.5315   1.4591
 BM6  H211  H  HCH3   0   0.231  -2.7356   1.8616   3.4172
 BM6  H212  H  HCH3   0   0.228  -1.5304   0.6178   3.1464
 BM6  H213  H  HCH3   0   0.230  -1.5332   2.0680   2.1419
 BM6  H221  H  HCH3   0   0.229  -4.6086  -0.9485   1.7206
 BM6  H222  H  HCH3   0   0.229  -3.1733  -1.2346   2.6956
 BM6  H223  H  HCH3   0   0.225  -4.3984  -0.0937   3.2506
 BM6  H231  H  HCH3   0   0.229  -4.4977   0.1717  -3.1906
 BM6  H232  H  HCH3   0   0.228  -5.2485  -0.6815  -1.8413
 BM6  H233  H  HCH3   0   0.230  -5.9241   0.8423  -2.4196
 BM6  H241  H  HCH3   0   0.225  -4.6437   2.9906  -2.1416
 BM6  H242  H  HCH3   0   0.229  -3.1838   3.0597  -1.1507
 BM6  H243  H  HCH3   0   0.230  -3.1358   2.3016  -2.7359

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 BM6  O1   C1    deloc     1.246  0.020  1.246
 BM6  O2   C1    deloc     1.246  0.020  1.246
 BM6  O3   C8    single    1.399  0.020  1.399
 BM6  O3   C19   single    1.418  0.020  1.418
 BM6  O4   C8    single    1.399  0.020  1.399
 BM6  O4   C20   single    1.418  0.020  1.418
 BM6  C1   C2    single    1.523  0.020  1.523
 BM6  C2   C3    aromatic  1.392  0.020  1.392
 BM6  C2   C7    aromatic  1.392  0.020  1.392
 BM6  C3   C4    aromatic  1.387  0.020  1.387
 BM6  C3   H3    single    0.930  0.020  1.080
 BM6  C4   C5    aromatic  1.391  0.020  1.391
 BM6  C4   H4    single    0.930  0.020  1.080
 BM6  C5   C6    aromatic  1.391  0.020  1.391
 BM6  C5   C8    single    1.527  0.020  1.527
 BM6  C6   C7    aromatic  1.387  0.020  1.387
 BM6  C6   H6    single    0.930  0.020  1.080
 BM6  C7   H7    single    0.930  0.020  1.080
 BM6  C8   C9    single    1.509  0.020  1.509
 BM6  C9   C10   aromatic  1.390  0.020  1.390
 BM6  C9   C14   aromatic  1.385  0.020  1.385
 BM6  C10  C11   aromatic  1.382  0.020  1.382
 BM6  C10  H10   single    0.930  0.020  1.080
 BM6  C11  C12   aromatic  1.398  0.020  1.398
 BM6  C11  H11   single    0.930  0.020  1.080
 BM6  C12  C13   aromatic  1.401  0.020  1.401
 BM6  C12  C18   single    1.525  0.020  1.525
 BM6  C13  C14   aromatic  1.397  0.020  1.397
 BM6  C13  C15   single    1.524  0.020  1.524
 BM6  C14  H14   single    0.930  0.020  1.080
 BM6  C15  C16   single    1.531  0.020  1.531
 BM6  C15  C21   single    1.534  0.020  1.534
 BM6  C15  C22   single    1.535  0.020  1.535
 BM6  C16  C17   single    1.515  0.020  1.515
 BM6  C16  H161  single    0.970  0.020  1.090
 BM6  C16  H162  single    0.970  0.020  1.090
 BM6  C17  C18   single    1.532  0.020  1.532
 BM6  C17  H171  single    0.970  0.020  1.090
 BM6  C17  H172  single    0.970  0.020  1.090
 BM6  C18  C23   single    1.533  0.020  1.533
 BM6  C18  C24   single    1.535  0.020  1.535
 BM6  C19  C20   single    1.540  0.020  1.540
 BM6  C19  H191  single    0.970  0.020  1.090
 BM6  C19  H192  single    0.970  0.020  1.090
 BM6  C20  H201  single    0.970  0.020  1.090
 BM6  C20  H202  single    0.970  0.020  1.090
 BM6  C21  H211  single    0.970  0.020  1.090
 BM6  C21  H212  single    0.970  0.020  1.090
 BM6  C21  H213  single    0.970  0.020  1.090
 BM6  C22  H221  single    0.970  0.020  1.090
 BM6  C22  H222  single    0.970  0.020  1.090
 BM6  C22  H223  single    0.970  0.020  1.090
 BM6  C23  H231  single    0.970  0.020  1.090
 BM6  C23  H232  single    0.970  0.020  1.090
 BM6  C23  H233  single    0.970  0.020  1.090
 BM6  C24  H241  single    0.970  0.020  1.090
 BM6  C24  H242  single    0.970  0.020  1.090
 BM6  C24  H243  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 BM6  C19   O3   C8    106.25  3.000
 BM6  C20   O4   C8    105.99  3.000
 BM6  C2    C1   O2    116.62  3.000
 BM6  C2    C1   O1    116.60  3.000
 BM6  O2    C1   O1    126.79  3.000
 BM6  C7    C2   C3    118.03  3.000
 BM6  C7    C2   C1    121.01  3.000
 BM6  C3    C2   C1    120.96  3.000
 BM6  H3    C3   C4    119.45  3.000
 BM6  H3    C3   C2    119.45  3.000
 BM6  C4    C3   C2    121.11  3.000
 BM6  H4    C4   C5    120.21  3.000
 BM6  H4    C4   C3    119.26  3.000
 BM6  C5    C4   C3    120.53  3.000
 BM6  C8    C5   C6    120.74  3.000
 BM6  C8    C5   C4    120.52  3.000
 BM6  C6    C5   C4    118.70  3.000
 BM6  H6    C6   C7    119.33  3.000
 BM6  H6    C6   C5    120.18  3.000
 BM6  C7    C6   C5    120.49  3.000
 BM6  H7    C7   C6    119.44  3.000
 BM6  H7    C7   C2    119.42  3.000
 BM6  C6    C7   C2    121.14  3.000
 BM6  C9    C8   C5    110.00  3.000
 BM6  C9    C8   O4    110.02  3.000
 BM6  C5    C8   O4    111.01  3.000
 BM6  C9    C8   O3    110.00  3.000
 BM6  C5    C8   O3    110.98  3.000
 BM6  O4    C8   O3    104.71  3.000
 BM6  C14   C9   C10   118.56  3.000
 BM6  C14   C9   C8    120.45  3.000
 BM6  C10   C9   C8    120.91  3.000
 BM6  H10   C10  C11   119.35  3.000
 BM6  H10   C10  C9    121.21  3.000
 BM6  C11   C10  C9    119.44  3.000
 BM6  H11   C11  C12   119.52  3.000
 BM6  H11   C11  C10   117.90  3.000
 BM6  C12   C11  C10   122.58  3.000
 BM6  C18   C12  C13   123.37  3.000
 BM6  C18   C12  C11   118.58  3.000
 BM6  C13   C12  C11   118.03  3.000
 BM6  C15   C13  C14   118.25  3.000
 BM6  C15   C13  C12   122.94  3.000
 BM6  C14   C13  C12   118.80  3.000
 BM6  H14   C14  C13   118.61  3.000
 BM6  H14   C14  C9    118.84  3.000
 BM6  C13   C14  C9    122.55  3.000
 BM6  C22   C15  C21   108.78  3.000
 BM6  C22   C15  C16   110.02  3.000
 BM6  C21   C15  C16   107.58  3.000
 BM6  C22   C15  C13   109.18  3.000
 BM6  C21   C15  C13   111.20  3.000
 BM6  C16   C15  C13   110.06  3.000
 BM6  H162  C16  H161  106.06  3.000
 BM6  H162  C16  C17   110.45  3.000
 BM6  H161  C16  C17   109.81  3.000
 BM6  H162  C16  C15   108.79  3.000
 BM6  H161  C16  C15   109.18  3.000
 BM6  C17   C16  C15   112.34  3.000
 BM6  H172  C17  H171  106.06  3.000
 BM6  H172  C17  C18   109.19  3.000
 BM6  H171  C17  C18   109.13  3.000
 BM6  H172  C17  C16   109.55  3.000
 BM6  H171  C17  C16   110.27  3.000
 BM6  C18   C17  C16   112.42  3.000
 BM6  C24   C18  C23   108.85  3.000
 BM6  C24   C18  C17   110.07  3.000
 BM6  C23   C18  C17   107.69  3.000
 BM6  C24   C18  C12   108.97  3.000
 BM6  C23   C18  C12   110.87  3.000
 BM6  C17   C18  C12   110.38  3.000
 BM6  H192  C19  H191  108.62  3.000
 BM6  H192  C19  C20   113.18  3.000
 BM6  H191  C19  C20   111.30  3.000
 BM6  H192  C19  O3    108.42  3.000
 BM6  H191  C19  O3    111.43  3.000
 BM6  C20   C19  O3    103.82  3.000
 BM6  H202  C20  H201  108.65  3.000
 BM6  H202  C20  C19   113.22  3.000
 BM6  H201  C20  C19   111.33  3.000
 BM6  H202  C20  O4    108.50  3.000
 BM6  H201  C20  O4    111.35  3.000
 BM6  C19   C20  O4    103.73  3.000
 BM6  H213  C21  H212  107.92  3.000
 BM6  H213  C21  H211  107.87  3.000
 BM6  H212  C21  H211  106.89  3.000
 BM6  H213  C21  C15   111.36  3.000
 BM6  H212  C21  C15   113.00  3.000
 BM6  H211  C21  C15   109.58  3.000
 BM6  H223  C22  H222  107.68  3.000
 BM6  H223  C22  H221  107.89  3.000
 BM6  H222  C22  H221  107.41  3.000
 BM6  H223  C22  C15   110.34  3.000
 BM6  H222  C22  C15   111.29  3.000
 BM6  H221  C22  C15   112.04  3.000
 BM6  H233  C23  H232  107.82  3.000
 BM6  H233  C23  H231  107.03  3.000
 BM6  H232  C23  H231  107.94  3.000
 BM6  H233  C23  C18   109.88  3.000
 BM6  H232  C23  C18   111.07  3.000
 BM6  H231  C23  C18   112.90  3.000
 BM6  H243  C24  H242  107.32  3.000
 BM6  H243  C24  H241  107.51  3.000
 BM6  H242  C24  H241  107.95  3.000
 BM6  H243  C24  C18   111.36  3.000
 BM6  H242  C24  C18   112.07  3.000
 BM6  H241  C24  C18   110.43  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 BM6  CONST_01  C5    C4   C3   C2      0.00   0.0  0
 BM6  CONST_02  C5    C6   C7   C2      0.00   0.0  0
 BM6  CONST_03  C6    C7   C2   C3      0.00   0.0  0
 BM6  CONST_04  C6    C5   C4   C3      0.00   0.0  0
 BM6  CONST_05  C7    C2   C3   C4      0.00   0.0  0
 BM6  CONST_06  C7    C6   C5   C4      0.00   0.0  0
 BM6  CONST_07  C12   C11  C10  C9      0.00   0.0  0
 BM6  CONST_08  C12   C13  C14  C9      0.00   0.0  0
 BM6  CONST_09  C13   C14  C9   C10     0.00   0.0  0
 BM6  CONST_10  C13   C12  C11  C10     0.00   0.0  0
 BM6  CONST_11  C14   C9   C10  C11     0.00   0.0  0
 BM6  CONST_12  C14   C13  C12  C11     0.00   0.0  0
 BM6  CONST_13  C8    C5   C4   C3    180.00   0.0  0
 BM6  CONST_14  C8    C5   C6   C7    180.00   0.0  0
 BM6  CONST_15  C11   C10  C9   C8    180.00   0.0  0
 BM6  CONST_16  C13   C14  C9   C8    180.00   0.0  0
 BM6  CONST_17  C4    C3   C2   C1    180.00   0.0  0
 BM6  CONST_18  C6    C7   C2   C1    180.00   0.0  0
 BM6  CONST_19  H4    C4   C3   C2    180.00   0.0  0
 BM6  CONST_20  H6    C6   C7   C2    180.00   0.0  0
 BM6  CONST_21  H7    C7   C2   C3    180.00   0.0  0
 BM6  CONST_22  H3    C3   C4   C5    180.00   0.0  0
 BM6  CONST_23  H10   C10  C9   C8      0.00   0.0  0
 BM6  CONST_24  H14   C14  C9   C8      0.00   0.0  0
 BM6  CONST_25  H11   C11  C10  C9    180.00   0.0  0
 BM6  Var_01    C4    C5   C8   O3   -149.83  30.0  2
 BM6  Var_02    C10   C9   C8   O3    -31.96  30.0  2
 BM6  Var_03    O4    C20  C19  O3      1.25  30.0  1
 BM6  Var_04    C20   C19  O3   C8     22.12  30.0  1
 BM6  Var_05    C19   C20  O4   C8    -24.16  30.0  1
 BM6  Var_06    C17   C18  C12  C11   167.83  30.0  1
 BM6  Var_07    C16   C15  C13  C12   -16.14  30.0  1
 BM6  Var_08    C16   C17  C18  C12    44.16  30.0  1
 BM6  Var_09    C17   C16  C15  C13    46.62  30.0  1
 BM6  Var_10    C18   C17  C16  C15   -63.67  30.0  1
 BM6  Var_11    C3    C2   C1   O1     -1.55  30.0  2
 BM6  Var_12    H231  C23  C18  C12   -63.99  30.0  3
 BM6  Var_13    H241  C24  C18  C12   177.60  30.0  3
 BM6  Var_14    H211  C21  C15  C13   170.97  30.0  3
 BM6  Var_15    H221  C22  C15  C13   -60.47  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 BM6  plan-1  C1   0.020
 BM6  plan-1  C2   0.020
 BM6  plan-1  C3   0.020
 BM6  plan-1  C4   0.020
 BM6  plan-1  C5   0.020
 BM6  plan-1  C6   0.020
 BM6  plan-1  C7   0.020
 BM6  plan-1  C8   0.020
 BM6  plan-1  H3   0.020
 BM6  plan-1  H4   0.020
 BM6  plan-1  H6   0.020
 BM6  plan-1  H7   0.020
 BM6  plan-2  C8   0.020
 BM6  plan-2  C9   0.020
 BM6  plan-2  C10  0.020
 BM6  plan-2  C11  0.020
 BM6  plan-2  C12  0.020
 BM6  plan-2  C13  0.020
 BM6  plan-2  C14  0.020
 BM6  plan-2  C15  0.020
 BM6  plan-2  C18  0.020
 BM6  plan-2  H10  0.020
 BM6  plan-2  H11  0.020
 BM6  plan-2  H14  0.020
 BM6  plan-3  O1   0.020
 BM6  plan-3  O2   0.020
 BM6  plan-3  C1   0.020
 BM6  plan-3  C2   0.020

